methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide

C16H32IN3O2 — CID 110958462

IUPACmethyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\CCCCCC(=O)OC)NC1CCCCC1.I
InChIInChI=1S/C16H31N3O2.HI/c1-3-17-16(19-14-10-6-4-7-11-14)18-13-9-5-8-12-15(20)21-2;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyNZMZCVFNIFAESV-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.23
Rot. Bonds8

About methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide

methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide (PubChem CID 110958462) has the molecular formula C16H32IN3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
PubChem CID110958462
Molecular FormulaC16H32IN3O2
Molecular Weight425.36 g/mol
Exact Mass425.15
IUPAC Namemethyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\CCCCCC(=O)OC)NC1CCCCC1.I
InChIInChI=1S/C16H31N3O2.HI/c1-3-17-16(19-14-10-6-4-7-11-14)18-13-9-5-8-12-15(20)21-2;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyNZMZCVFNIFAESV-UHFFFAOYSA-N
XLogP3.23
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate
CID 110992531
methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide
CID 111017678
methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate
CID 111316336
methyl 5-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111143203
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111575678
tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate
CID 111826537
4-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 110991754
1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 110957459
methyl 3-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]propanoate
CID 111256875
propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate
CID 110958213
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
1-cyclohexyl-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 110957347

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide (CID 110958462) is methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide is CCN/C(=N\CCCCCC(=O)OC)NC1CCCCC1.I.
What is the InChIKey of methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide?
The InChIKey is NZMZCVFNIFAESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.HI/c1-3-17-16(19-14-10-6-4-7-11-14)18-13-9-5-8-12-15(20)21-2;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide?
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide has a molecular weight of 425.36 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide is sourced from PubChem (CID 110958462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).